第一超极化率 first hyperpolarizability
The polarizability of the singlet shifted-stacking radical decreased with increasing the interplanar distance. The absolute value of the second hyperpolarizability increased with increasing the interplanar distance for the triplet shifted-stacking radical.
部分重叠的体系,单重态时极化率随着两分子片距离的增大而减小;三重态下,二阶超极化率的绝对值随着两分子片间距离的增大而增加。
参考来源 - 含氮氧自由基分子非线性光学性质的计算研究·2,447,543篇论文数据，部分数据来源于NoteExpress
采用耦合微扰（CPHF）方法在 HF/6-31G 水平上对巴比妥酸衍生物的第一超极化率进行了计算。
The first hyperpolarizability is studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method.
在此基础上用TDHF方法计算了分子的线性极化率、一阶和二阶超极化率。
The linear polarizabilities, the first-and second-order hyperpolarizabilities of these squaraines were calculated using TDHF method.
采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock(CPHF) method.
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